The anisotropic phenomena in the D5d minima for the T1uhg Jahn-Teller system

Abstract

Jahn-Teller (JT) systems contain typically a set of mutually equivalent energy minima in the lowest adiabatic potential energy surface. When one electron occupies the three degenerate electronic states in C60 molecules, the electronic states with a symmetry of T1u and the five degenerate vibrational states with a symmetry of hg will be interacted and form the T1uhg JT system. When the non-linear vibronic interaction is considered, the JT system will contain the D5d minima and D3d maxima, and vice versa. In this paper, on the basis of unitary shift transformation, the modified scale transformation is introduced and the anisotropic phenomenon is studied in the D5d minima for the T1uhg JT system. The results are incorporated into the expressions for the states in the D5d wells and their associate energies. The symmetries and their corresponding energies in the D5d wells in the electronic space are obtained. For finite couplings, the phonon overlap between wells and inversion splitting are also studied. The results obtained in this paper not only show that the anisotropic effect has a significant influence on the above physical quantities, but also are of interest in the studies of anion states (C-60) of the C60 molecules and other C60 anion-related materials.